Update PySDM/mcp_output/mcp_plugin/mcp_service.py

PySDM/mcp_output/mcp_plugin/mcp_service.py

@@ -10,7 +10,12 @@ if source_path not in sys.path:
 
 from fastmcp import FastMCP
 import numpy as np
-from scipy import constants as sci
+
+# Import PySDM modules
+from PySDM.physics import constants as const
+from PySDM.physics import si
+from PySDM.physics.trivia import Trivia
+from PySDM.formulae import Formulae
 
 # Create the FastMCP service application
 mcp = FastMCP("pysdm_service")
@@ -18,50 +23,6 @@ mcp = FastMCP("pysdm_service")
 
 # ===================== Physical Constants =====================
 
-# Define key physical constants (based on PySDM's constants_defaults.py)
-PHYSICAL_CONSTANTS = {
-    "R_str": sci.R,  # Universal gas constant (J/K/mol)
-    "N_A": sci.N_A,  # Avogadro constant (1/mol)
-    "T0": sci.zero_Celsius,  # 0°C in Kelvin (273.15 K)
-    "PI": sci.pi,
-    "Md": 28.966e-3,  # Dry air molar mass (kg/mol)
-    "Mv": 18.015e-3,  # Water vapour molar mass (kg/mol) 
-    "eps": 18.015 / 28.966,  # Mv/Md ratio
-    "g_std": sci.g,  # Standard gravity (m/s²)
-    "c_pd": 1005.0,  # Specific heat of dry air at constant pressure (J/kg/K)
-    "c_pv": 1850.0,  # Specific heat of water vapour at constant pressure (J/kg/K)
-    "rho_w": 1000.0,  # Density of liquid water (kg/m³)
-    "l_tri": 2.5e6,  # Latent heat of vaporization at triple point (J/kg)
-    "MAC": 1.0,  # Mass accommodation coefficient
-    "HAC": 1.0,  # Thermal accommodation coefficient
-}
-
-# Flatau-Walko-Cotton saturation vapour pressure coefficients
-FWC_COEFFS = {
-    "C0": 6.115836990e2,  # Pa
-    "C1": 0.444606896e2,  # Pa/K
-    "C2": 0.143177157e1,  # Pa/K²
-    "C3": 0.264224321e-1,  # Pa/K³
-    "C4": 0.299291081e-3,  # Pa/K⁴
-    "C5": 0.203154182e-5,  # Pa/K⁵
-    "C6": 0.702620698e-8,  # Pa/K⁶
-    "C7": 0.379534310e-11,  # Pa/K⁷
-    "C8": -0.321582393e-13,  # Pa/K⁸
-}
-
-# Isotope constants (VSMOW standard)
-ISOTOPE_CONSTANTS = {
-    "VSMOW_R_2H": 155.76e-6,  # Heavy-to-light isotope abundance ratio for deuterium
-    "VSMOW_R_3H": 1.85e-17,  # For tritium
-    "VSMOW_R_18O": 2005.20e-6,  # For oxygen-18
-    "VSMOW_R_17O": 379.9e-6,  # For oxygen-17
-    "M_1H": 1.00782503224e-3,  # Hydrogen atomic weight (kg/mol)
-    "M_2H": 2.01410177812e-3,  # Deuterium atomic weight (kg/mol)
-    "M_16O": 15.99491461957e-3,  # Oxygen-16 atomic weight (kg/mol)
-    "M_18O": 17.99915961287e-3,  # Oxygen-18 atomic weight (kg/mol)
-}
-
-
 @mcp.tool(name="get_physical_constants", description="Retrieve physical constants")
 def get_physical_constants() -> dict:
     """
@@ -73,26 +34,26 @@ def get_physical_constants() -> dict:
     try:
         result = {
             "fundamental_constants": {
-                "R_str": {"value": PHYSICAL_CONSTANTS["R_str"], "unit": "J/(K·mol)", "description": "Universal gas constant"},
-                "N_A": {"value": PHYSICAL_CONSTANTS["N_A"], "unit": "1/mol", "description": "Avogadro constant"},
-                "g_std": {"value": PHYSICAL_CONSTANTS["g_std"], "unit": "m/s²", "description": "Standard gravity"},
-                "PI": {"value": PHYSICAL_CONSTANTS["PI"], "unit": "dimensionless", "description": "Pi"},
+                "R_str": {"value": float(const.sci.R), "unit": "J/(K·mol)", "description": "Universal gas constant"},
+                "N_A": {"value": float(const.sci.N_A), "unit": "1/mol", "description": "Avogadro constant"},
+                "g_std": {"value": float(const.sci.g), "unit": "m/s²", "description": "Standard gravity"},
+                "PI": {"value": float(const.PI), "unit": "dimensionless", "description": "Pi"},
             },
             "thermodynamic_constants": {
-                "T0": {"value": PHYSICAL_CONSTANTS["T0"], "unit": "K", "description": "Zero Celsius in Kelvin"},
-                "c_pd": {"value": PHYSICAL_CONSTANTS["c_pd"], "unit": "J/(kg·K)", "description": "Specific heat of dry air"},
-                "c_pv": {"value": PHYSICAL_CONSTANTS["c_pv"], "unit": "J/(kg·K)", "description": "Specific heat of water vapour"},
-                "l_tri": {"value": PHYSICAL_CONSTANTS["l_tri"], "unit": "J/kg", "description": "Latent heat of vaporization"},
+                "T0": {"value": float(const.T0 / si.kelvin), "unit": "K", "description": "Zero Celsius in Kelvin"},
+                "sqrt_two": {"value": float(const.sqrt_two), "unit": "dimensionless", "description": "Square root of 2"},
+                "sqrt_pi": {"value": float(const.sqrt_pi), "unit": "dimensionless", "description": "Square root of pi"},
             },
-            "molecular_constants": {
-                "Md": {"value": PHYSICAL_CONSTANTS["Md"], "unit": "kg/mol", "description": "Dry air molar mass"},
-                "Mv": {"value": PHYSICAL_CONSTANTS["Mv"], "unit": "kg/mol", "description": "Water vapour molar mass"},
-                "eps": {"value": PHYSICAL_CONSTANTS["eps"], "unit": "dimensionless", "description": "Mv/Md ratio"},
-                "rho_w": {"value": PHYSICAL_CONSTANTS["rho_w"], "unit": "kg/m³", "description": "Density of liquid water"},
+            "numerical_constants": {
+                "ONE_THIRD": {"value": float(const.ONE_THIRD), "unit": "dimensionless", "description": "1/3"},
+                "TWO_THIRDS": {"value": float(const.TWO_THIRDS), "unit": "dimensionless", "description": "2/3"},
+                "PI_4_3": {"value": float(const.PI_4_3), "unit": "dimensionless", "description": "4π/3"},
             },
-            "accommodation_coefficients": {
-                "MAC": {"value": PHYSICAL_CONSTANTS["MAC"], "unit": "dimensionless", "description": "Mass accommodation coefficient"},
-                "HAC": {"value": PHYSICAL_CONSTANTS["HAC"], "unit": "dimensionless", "description": "Thermal accommodation coefficient"},
+            "concentration_units": {
+                "PPM": {"value": float(const.PPM), "unit": "dimensionless", "description": "Parts per million"},
+                "PPB": {"value": float(const.PPB), "unit": "dimensionless", "description": "Parts per billion"},
+                "PER_CENT": {"value": float(const.PER_CENT), "unit": "dimensionless", "description": "Percent"},
+                "PER_MILLE": {"value": float(const.PER_MILLE), "unit": "dimensionless", "description": "Per mille"},
             }
         }
         return {"success": True, "result": result, "error": None}
@@ -100,52 +61,31 @@ def get_physical_constants() -> dict:
         return {"success": False, "result": None, "error": str(e)}
 
 
-# ===================== Saturation Vapour Pressure =====================
-
-def _pvs_flatau_walko_cotton(T_celsius: float) -> float:
-    """Calculate saturation vapour pressure using Flatau-Walko-Cotton polynomial."""
-    C = FWC_COEFFS
-    return (C["C0"] + T_celsius * (C["C1"] + T_celsius * (C["C2"] + T_celsius * (
-        C["C3"] + T_celsius * (C["C4"] + T_celsius * (C["C5"] + T_celsius * (
-            C["C6"] + T_celsius * (C["C7"] + T_celsius * C["C8"]))))))))
-
-
-def _pvs_august_roche_magnus(T_celsius: float) -> float:
-    """Calculate saturation vapour pressure using August-Roche-Magnus formula."""
-    # Coefficients from Alduchov & Eskridge 1996
-    C1 = 610.94  # Pa
-    C2 = 17.625
-    C3 = 243.04  # °C
-    return C1 * math.exp(C2 * T_celsius / (T_celsius + C3))
-
+# ===================== Formulae Tools =====================
 
 @mcp.tool(name="calculate_saturation_vapour_pressure", description="Calculate saturation vapour pressure over water")
-def calculate_saturation_vapour_pressure(temperature_kelvin: float, method: str = "flatau_walko_cotton") -> dict:
+def calculate_saturation_vapour_pressure(temperature_kelvin: float, method: str = "FlatauWalkoCotton") -> dict:
     """
-    Calculate saturation vapour pressure over liquid water.
+    Calculate saturation vapour pressure over liquid water using PySDM Formulae.
 
     Parameters:
     - temperature_kelvin (float): Temperature in Kelvin.
-    - method (str): Method to use - 'flatau_walko_cotton' or 'august_roche_magnus'.
+    - method (str): Method to use - 'FlatauWalkoCotton', 'AugustRocheMagnus', 'MurphyKoop2005', etc.
 
     Returns:
     - dict: Saturation vapour pressure in Pascals and hectopascals.
     """
     try:
-        T_celsius = temperature_kelvin - PHYSICAL_CONSTANTS["T0"]
-        
-        if method == "flatau_walko_cotton":
-            pvs = _pvs_flatau_walko_cotton(T_celsius)
-        elif method == "august_roche_magnus":
-            pvs = _pvs_august_roche_magnus(T_celsius)
-        else:
-            return {"success": False, "result": None, "error": f"Unknown method: {method}. Use 'flatau_walko_cotton' or 'august_roche_magnus'."}
+        formulae = Formulae(saturation_vapour_pressure=method)
+        T = temperature_kelvin * si.kelvin
+        pvs = formulae.saturation_vapour_pressure.pvs_water(formulae.constants, T)
+        pvs_value = float(pvs / si.pascal)
         
         result = {
             "temperature_K": temperature_kelvin,
-            "temperature_C": T_celsius,
-            "saturation_vapour_pressure_Pa": pvs,
-            "saturation_vapour_pressure_hPa": pvs / 100,
+            "temperature_C": temperature_kelvin - 273.15,
+            "saturation_vapour_pressure_Pa": pvs_value,
+            "saturation_vapour_pressure_hPa": pvs_value / 100,
             "method": method
         }
         return {"success": True, "result": result, "error": None}
@@ -153,12 +93,10 @@ def calculate_saturation_vapour_pressure(temperature_kelvin: float, method: str
         return {"success": False, "result": None, "error": str(e)}
 
 
-# ===================== Condensation Calculations =====================
-
 @mcp.tool(name="calculate_condensation", description="Calculate condensation rates")
 def calculate_condensation(temperature: float, pressure: float, relative_humidity: float = 1.0) -> dict:
     """
-    Calculate condensation-related parameters.
+    Calculate condensation-related parameters using PySDM.
 
     Parameters:
     - temperature (float): Temperature in Kelvin.
@@ -169,26 +107,28 @@ def calculate_condensation(temperature: float, pressure: float, relative_humidit
     - dict: Condensation parameters including supersaturation and vapour pressure.
     """
     try:
-        T_celsius = temperature - PHYSICAL_CONSTANTS["T0"]
-        pvs = _pvs_flatau_walko_cotton(T_celsius)
+        formulae = Formulae()
+        T = temperature * si.kelvin
+        pvs = formulae.saturation_vapour_pressure.pvs_water(formulae.constants, T)
+        pvs_value = float(pvs / si.pascal)
         
         # Actual vapour pressure
-        pv = relative_humidity * pvs
+        pv = relative_humidity * pvs_value
         
         # Supersaturation
         supersaturation = relative_humidity - 1.0
         
-        # Water vapour mixing ratio
-        eps = PHYSICAL_CONSTANTS["eps"]
-        mixing_ratio = eps * pv / (pressure - pv)
+        # Water vapour mixing ratio (eps = Mv/Md ≈ 0.622)
+        eps = 0.622
+        mixing_ratio = eps * pv / (pressure - pv) if pressure > pv else float('nan')
         
         # Specific humidity
-        specific_humidity = mixing_ratio / (1 + mixing_ratio)
+        specific_humidity = mixing_ratio / (1 + mixing_ratio) if not np.isnan(mixing_ratio) else float('nan')
         
         result = {
             "temperature_K": temperature,
             "pressure_Pa": pressure,
-            "saturation_vapour_pressure_Pa": pvs,
+            "saturation_vapour_pressure_Pa": pvs_value,
             "actual_vapour_pressure_Pa": pv,
             "relative_humidity": relative_humidity,
             "supersaturation": supersaturation,
@@ -216,12 +156,13 @@ def simulate_particles(particle_count: int, time_step: float) -> dict:
     - dict: Simulation configuration and recommendations.
     """
     try:
-        # PySDM condensation solver defaults
+        from PySDM.dynamics.condensation import DEFAULTS as COND_DEFAULTS
+        
         defaults = {
-            "rtol_x": 1e-6,  # Relative tolerance for particle size
-            "rtol_thd": 1e-6,  # Relative tolerance for thermodynamic variables
-            "dt_cond_range": (1e-4, 1.0),  # Condensation timestep range (s)
-            "max_iters": 16,  # Maximum iterations for solver
+            "rtol_x": COND_DEFAULTS.rtol_x,
+            "rtol_thd": COND_DEFAULTS.rtol_thd,
+            "dt_cond_range": (float(COND_DEFAULTS.cond_range[0] / si.second), float(COND_DEFAULTS.cond_range[1] / si.second)),
+            "schedule": COND_DEFAULTS.schedule,
         }
         
         result = {
@@ -255,7 +196,7 @@ def simulate_particles(particle_count: int, time_step: float) -> dict:
 @mcp.tool(name="calculate_droplet_volume", description="Calculate droplet volume from radius")
 def calculate_droplet_volume(radius_um: float) -> dict:
     """
-    Calculate droplet volume and related properties.
+    Calculate droplet volume and related properties using PySDM Trivia functions.
 
     Parameters:
     - radius_um (float): Droplet radius in micrometers.
@@ -264,21 +205,23 @@ def calculate_droplet_volume(radius_um: float) -> dict:
     - dict: Volume, surface area, and mass of the droplet.
     """
     try:
+        formulae = Formulae()
         radius_m = radius_um * 1e-6
-        PI = PHYSICAL_CONSTANTS["PI"]
-        rho_w = PHYSICAL_CONSTANTS["rho_w"]
         
-        volume = (4/3) * PI * radius_m**3
-        surface_area = 4 * PI * radius_m**2
-        mass = rho_w * volume
+        volume = Trivia.volume(formulae.constants, radius_m)
+        surface_area = Trivia.area(formulae.constants, radius_m)
+        
+        # Assuming water density ~1000 kg/m³
+        rho_w = 1000.0
+        mass = rho_w * float(volume)
         
         result = {
             "radius_um": radius_um,
             "radius_m": radius_m,
-            "volume_m3": volume,
-            "volume_um3": volume * 1e18,
-            "surface_area_m2": surface_area,
-            "surface_area_um2": surface_area * 1e12,
+            "volume_m3": float(volume),
+            "volume_um3": float(volume) * 1e18,
+            "surface_area_m2": float(surface_area),
+            "surface_area_um2": float(surface_area) * 1e12,
             "mass_kg": mass,
             "mass_ng": mass * 1e12
         }
@@ -290,7 +233,7 @@ def calculate_droplet_volume(radius_um: float) -> dict:
 @mcp.tool(name="calculate_radius_from_volume", description="Calculate droplet radius from volume")
 def calculate_radius_from_volume(volume_um3: float) -> dict:
     """
-    Calculate droplet radius from volume.
+    Calculate droplet radius from volume using PySDM Trivia functions.
 
     Parameters:
     - volume_um3 (float): Droplet volume in cubic micrometers.
@@ -299,16 +242,16 @@ def calculate_radius_from_volume(volume_um3: float) -> dict:
     - dict: Radius in various units.
     """
     try:
+        formulae = Formulae()
         volume_m3 = volume_um3 * 1e-18
-        PI = PHYSICAL_CONSTANTS["PI"]
         
-        radius_m = (volume_m3 * 3 / (4 * PI)) ** (1/3)
-        radius_um = radius_m * 1e6
+        radius_m = Trivia.radius(formulae.constants, volume_m3)
+        radius_um = float(radius_m) * 1e6
         
         result = {
             "volume_um3": volume_um3,
             "volume_m3": volume_m3,
-            "radius_m": radius_m,
+            "radius_m": float(radius_m),
             "radius_um": radius_um,
             "diameter_um": 2 * radius_um
         }
@@ -333,11 +276,13 @@ def calculate_kappa_koehler(dry_radius_um: float, kappa: float, temperature_kelv
     - dict: Critical supersaturation and activation radius.
     """
     try:
+        formulae = Formulae(hygroscopicity="KappaKoehlerLeadingTerms")
+        
         # Physical constants
         sigma = 0.072  # Surface tension of water (N/m)
-        Mv = PHYSICAL_CONSTANTS["Mv"]
-        rho_w = PHYSICAL_CONSTANTS["rho_w"]
-        R = PHYSICAL_CONSTANTS["R_str"]
+        Mv = 18.015e-3  # kg/mol
+        rho_w = 1000.0  # kg/m³
+        R = const.sci.R
         T = temperature_kelvin
         
         dry_radius_m = dry_radius_um * 1e-6
@@ -346,7 +291,6 @@ def calculate_kappa_koehler(dry_radius_um: float, kappa: float, temperature_kelv
         A = 2 * sigma * Mv / (rho_w * R * T)
         
         # Critical supersaturation (approximation from leading terms)
-        # S_c ≈ (4 A³ / 27 κ D_dry³)^0.5
         S_c = math.sqrt(4 * A**3 / (27 * kappa * dry_radius_m**3))
         
         # Critical radius
@@ -372,24 +316,26 @@ def calculate_kappa_koehler(dry_radius_um: float, kappa: float, temperature_kelv
 @mcp.tool(name="get_isotope_constants", description="Get water isotope constants")
 def get_isotope_constants() -> dict:
     """
-    Get water isotope constants (VSMOW standard).
+    Get water isotope constants (VSMOW standard) from PySDM.
 
     Returns:
     - dict: Isotope abundance ratios and atomic masses.
     """
     try:
+        from PySDM.physics import constants_defaults as cd
+        
         result = {
             "VSMOW_ratios": {
-                "R_2H": {"value": ISOTOPE_CONSTANTS["VSMOW_R_2H"], "description": "Deuterium abundance ratio"},
-                "R_3H": {"value": ISOTOPE_CONSTANTS["VSMOW_R_3H"], "description": "Tritium abundance ratio"},
-                "R_18O": {"value": ISOTOPE_CONSTANTS["VSMOW_R_18O"], "description": "Oxygen-18 abundance ratio"},
-                "R_17O": {"value": ISOTOPE_CONSTANTS["VSMOW_R_17O"], "description": "Oxygen-17 abundance ratio"},
+                "R_2H": {"value": float(cd.VSMOW_R_2H), "description": "Deuterium abundance ratio"},
+                "R_3H": {"value": float(cd.VSMOW_R_3H), "description": "Tritium abundance ratio"},
+                "R_18O": {"value": float(cd.VSMOW_R_18O), "description": "Oxygen-18 abundance ratio"},
+                "R_17O": {"value": float(cd.VSMOW_R_17O), "description": "Oxygen-17 abundance ratio"},
             },
             "atomic_masses_kg_per_mol": {
-                "M_1H": ISOTOPE_CONSTANTS["M_1H"],
-                "M_2H": ISOTOPE_CONSTANTS["M_2H"],
-                "M_16O": ISOTOPE_CONSTANTS["M_16O"],
-                "M_18O": ISOTOPE_CONSTANTS["M_18O"],
+                "M_1H": float(cd.M_1H / (si.g / si.mole)),
+                "M_2H": float(cd.M_2H / (si.g / si.mole)),
+                "M_16O": float(cd.M_16O / (si.g / si.mole)),
+                "M_18O": float(cd.M_18O / (si.g / si.mole)),
             },
             "description": "VSMOW (Vienna Standard Mean Ocean Water) is the international standard for water isotope ratios"
         }